Information card for entry 7242177

Structure parameters

• Formula: C2 H12 N6 O4 S
• Calculated formula: C2 H12 N6 O4 S
• Title of publication: Guanidinium sulfates as directors of noncentrosymmetric structures
• Authors of publication: Brummel, Beau R.; Lee, Kinsey G.; Kolis, Joseph W.; Whitehead, Daniel C.; McMillen, Colin D.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 7
• Pages of publication: 1643 - 1656
• a: 17.8273 ± 0.0006 Å
• b: 17.8273 ± 0.0006 Å
• c: 17.8273 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5665.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 212
• Hermann-Mauguin space group symbol: P 43 3 2
• Hall space group symbol: P 4acd 2ab 3
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No